2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide

C19H15ClN4O3S — CID 135516370

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n1
InChIInChI=1S/C19H15ClN4O3S/c20-12-6-7-14(13(8-12)18(27)11-4-2-1-3-5-11)22-17(26)10-28-19-23-15(21)9-16(25)24-19/h1-9H,10H2,(H,22,26)(H3,21,23,24,25)
InChIKeyWIPUASAREITLQZ-UHFFFAOYSA-N
MW414.87 g/mol
LogP2.97
Rot. Bonds6

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide (PubChem CID 135516370) has the molecular formula C19H15ClN4O3S and a molecular weight of 414.87 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide
PubChem CID135516370
Molecular FormulaC19H15ClN4O3S
Molecular Weight414.87 g/mol
Exact Mass414.06
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n1
InChIInChI=1S/C19H15ClN4O3S/c20-12-6-7-14(13(8-12)18(27)11-4-2-1-3-5-11)22-17(26)10-28-19-23-15(21)9-16(25)24-19/h1-9H,10H2,(H,22,26)(H3,21,23,24,25)
InChIKeyWIPUASAREITLQZ-UHFFFAOYSA-N
XLogP2.97
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 135453641
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)acetamide
CID 135458586
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-iodophenyl)acetamide
CID 135990099
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 135514872
N-(5-chloro-2-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552420
4-[[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 135496624
4-amino-2-[2-(2,4-dichlorophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135486516
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 135495486
N-(2-benzoyl-4-chlorophenyl)-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetamide
CID 5155089
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135498120
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538
N-(2-benzoyl-4-chlorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2110361

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide (CID 135516370) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide?
The InChIKey is WIPUASAREITLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O3S/c20-12-6-7-14(13(8-12)18(27)11-4-2-1-3-5-11)22-17(26)10-28-19-23-15(21)9-16(25)24-19/h1-9H,10H2,(H,22,26)(H3,21,23,24,25).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide has a molecular weight of 414.87 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-benzoyl-4-chlorophenyl)acetamide is sourced from PubChem (CID 135516370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).